Fotopoulos, V;
Shluger, A;
(2024)
Simulation of mechanical effects of hydrogen in bicrystalline Cu using DFT and bond order potentials.
In:
Procedia Structural Integrity.
(pp. pp. 356-365).
Elsevier
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Abstract
Hydrogen embrittlement is a prime cause of several degradation effects in metals. Since grain boundaries (GBs) act efficiently as sinks for hydrogen atoms, H is thought to segregate in these regions, affecting the local formation of dislocations. However, it remains unclear at which concentrations H begins to play any role in the mechanical properties of Cu. In the current study, we use density functional theory (DFT) to assess the accuracy of a bond order potential (BOP) in simulating the segregation of H in Cu 25 GB. BOP accurately predicts the most favorable segregation sites of H in Cu GB, along with the induced lattice relaxation effects. H is found to weaken the crystal by reducing the GB separation energy. Classical molecular dynamics (MD) simulations using BOP are performed to evaluate the concentration of H in bicrystalline Cu required to substantially impact the crystal's mechanical strength. For concentrations higher than 10 mass ppm, H significantly reduces the yield strength of bicrystalline Cu samples during uniaxial tensile strain application. This effect was attributed to the fact that H interstitials within the GB promoted the formation of partial dislocations.
| Type: | Proceedings paper |
|---|---|
| Title: | Simulation of mechanical effects of hydrogen in bicrystalline Cu using DFT and bond order potentials |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.prostr.2023.12.035 |
| Publisher version: | https://doi.org/10.1016/j.prostr.2023.12.035 |
| Language: | English |
| Additional information: | This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0). |
| Keywords: | Hydrogen embrittlement, metals, grain boundaries, molecular dynamics, density functional theory |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10189381 |
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